N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine

C22H19ClF2N6S — CID 135137001

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine
SMILESFc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(NC3CC4CCC3CC4)c2F)s1
InChIInChI=1S/C22H19ClF2N6S/c23-15-9-27-22-18(29-15)12(8-26-22)20-30-19(14-5-6-16(24)32-14)17(25)21(31-20)28-13-7-10-1-3-11(13)4-2-10/h5-6,8-11,13H,1-4,7H2,(H,26,27)(H,28,30,31)
InChIKeyXNLOCLAATCLYLE-UHFFFAOYSA-N
MW472.95 g/mol
LogP6.07
Rot. Bonds4

About N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine (PubChem CID 135137001) has the molecular formula C22H19ClF2N6S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine
PubChem CID135137001
Molecular FormulaC22H19ClF2N6S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine
SMILESFc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(NC3CC4CCC3CC4)c2F)s1
InChIInChI=1S/C22H19ClF2N6S/c23-15-9-27-22-18(29-15)12(8-26-22)20-30-19(14-5-6-16(24)32-14)17(25)21(31-20)28-13-7-10-1-3-11(13)4-2-10/h5-6,8-11,13H,1-4,7H2,(H,26,27)(H,28,30,31)
InChIKeyXNLOCLAATCLYLE-UHFFFAOYSA-N
XLogP6.07
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine (CID 135137001) is N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine is Fc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(NC3CC4CCC3CC4)c2F)s1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine?
The InChIKey is XNLOCLAATCLYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6S/c23-15-9-27-22-18(29-15)12(8-26-22)20-30-19(14-5-6-16(24)32-14)17(25)21(31-20)28-13-7-10-1-3-11(13)4-2-10/h5-6,8-11,13H,1-4,7H2,(H,26,27)(H,28,30,31).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine has a molecular weight of 472.95 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 135137001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).